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Title: Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations

Abstract

The structures and magnetic properties of Co-Zr-B alloys near the composition of Co 5Zr with B at. % ≤6% were studied using adaptive genetic algorithm and first-principles calculations. The energy and magnetic moment contour maps as a function of chemical composition were constructed for the Co-Zr-B magnet alloys through extensive structure searches and calculations. We found that Co-Zr-B system exhibits the same structure motif as the “Co 11Zr 2” polymorphs, and such motif plays a key role in achieving strong magnetic anisotropy. Boron atoms were found to be able to substitute cobalt atoms or occupy the “interruption” sites. First-principles calculations showed that the magnetocrystalline anisotropy energies of the boron-doped alloys are close to that of the high-temperature rhombohedral Co 5Zr phase and larger than that of the low-temperature Co 5.25Zr phase. As a result, our calculations provide useful guidelines for further experimental optimization of the magnetic performances of these alloys.

Authors:
 [1];  [1]; ORCiD logo [1];  [1];  [1]
  1. Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1227377
Alternate Identifier(s):
OSTI ID: 1228645
Report Number(s):
IS-J-8674
Journal ID: ISSN 0021-8979; JAPIAU
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 117; Journal Issue: 24; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; boron, crystal structure, magnetic moments, magnetic anisotropy, ab initio calculations

Citation Formats

Zhao, Xin, Ke, Liqin, Nguyen, Manh Cuong, Wang, Cai -Zhuang, and Ho, Kai -Ming. Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations. United States: N. p., 2015. Web. doi:10.1063/1.4922984.
Zhao, Xin, Ke, Liqin, Nguyen, Manh Cuong, Wang, Cai -Zhuang, & Ho, Kai -Ming. Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations. United States. doi:10.1063/1.4922984.
Zhao, Xin, Ke, Liqin, Nguyen, Manh Cuong, Wang, Cai -Zhuang, and Ho, Kai -Ming. Tue . "Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations". United States. doi:10.1063/1.4922984. https://www.osti.gov/servlets/purl/1227377.
@article{osti_1227377,
title = {Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations},
author = {Zhao, Xin and Ke, Liqin and Nguyen, Manh Cuong and Wang, Cai -Zhuang and Ho, Kai -Ming},
abstractNote = {The structures and magnetic properties of Co-Zr-B alloys near the composition of Co5Zr with B at. % ≤6% were studied using adaptive genetic algorithm and first-principles calculations. The energy and magnetic moment contour maps as a function of chemical composition were constructed for the Co-Zr-B magnet alloys through extensive structure searches and calculations. We found that Co-Zr-B system exhibits the same structure motif as the “Co11Zr2” polymorphs, and such motif plays a key role in achieving strong magnetic anisotropy. Boron atoms were found to be able to substitute cobalt atoms or occupy the “interruption” sites. First-principles calculations showed that the magnetocrystalline anisotropy energies of the boron-doped alloys are close to that of the high-temperature rhombohedral Co5Zr phase and larger than that of the low-temperature Co5.25Zr phase. As a result, our calculations provide useful guidelines for further experimental optimization of the magnetic performances of these alloys.},
doi = {10.1063/1.4922984},
journal = {Journal of Applied Physics},
number = 24,
volume = 117,
place = {United States},
year = {2015},
month = {6}
}

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